X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40001.pdb;h=76ad71647ea1f2ef5b8a6316c5c34a496ede827a;hb=18c63d39bca6cb6b7e7c27be75162eb875f694c5;hp=838599935a745108b3737023cf88bdef713a82c2;hpb=298a65597178e57aa648272bf623446205588842;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb index 8385999..76ad716 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb @@ -1,41 +1,41 @@ -REMARK GM 1 e 176 m 1 ENERGY -6.48471E+01 +REMARK GM 1 e 212 m 1 ENERGY -3.48581E+01 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.232 0.841 0.282 0.000 -ATOM 3 CA LEU 2 5.587 -3.354 0.000 0.000 -ATOM 4 CB LEU 2 5.651 -5.058 -0.923 0.000 -ATOM 5 CA TYR 3 8.779 -3.982 1.964 0.000 -ATOM 6 CB TYR 3 7.817 -4.846 4.085 0.000 -ATOM 7 CA ILE 4 12.343 -3.305 0.833 0.000 -ATOM 8 CB ILE 4 13.107 -1.755 0.426 0.000 -ATOM 9 CA GLN 5 15.405 -4.649 2.639 0.000 -ATOM 10 CB GLN 5 16.970 -6.121 3.273 0.000 -ATOM 11 CA TRP 6 18.583 -2.567 2.732 0.000 -ATOM 12 CB TRP 6 20.986 -2.707 3.728 0.000 -ATOM 13 CA LEU 7 20.575 -1.960 -0.446 0.000 -ATOM 14 CB LEU 7 18.851 -1.761 -1.313 0.000 -ATOM 15 CA LYS 8 24.262 -1.043 -0.463 0.000 -ATOM 16 CB LYS 8 24.914 -2.938 1.100 0.000 -ATOM 17 CA ASP 9 26.159 0.715 -3.247 0.000 -ATOM 18 CB ASP 9 27.624 1.293 -2.581 0.000 -ATOM 19 CA GLY 10 27.918 -1.214 -6.009 0.000 -ATOM 20 CA GLY 11 30.224 0.344 -8.597 0.000 -ATOM 21 CA PRO 12 32.636 -0.934 -11.240 0.000 -ATOM 22 CB PRO 12 32.311 0.251 -11.787 0.000 -ATOM 23 CA SER 13 36.025 -2.418 -10.372 0.000 -ATOM 24 CB SER 13 36.584 -1.915 -9.501 0.000 -ATOM 25 CA SER 14 37.046 -6.068 -10.634 0.000 -ATOM 26 CB SER 14 37.852 -6.506 -11.328 0.000 -ATOM 27 CA GLY 15 37.085 -8.602 -7.801 0.000 -ATOM 28 CA ARG 16 38.699 -12.008 -7.319 0.000 -ATOM 29 CB ARG 16 40.933 -13.955 -7.901 0.000 -ATOM 30 CA PRO 17 37.794 -14.463 -10.074 0.000 -ATOM 31 CB PRO 17 36.603 -13.860 -9.910 0.000 -ATOM 32 CA PRO 18 39.663 -14.581 -13.380 0.000 -ATOM 33 CB PRO 18 40.648 -15.051 -12.595 0.000 -ATOM 34 CA PRO 19 38.146 -16.481 -16.300 0.000 -ATOM 35 CB PRO 19 38.040 -15.222 -16.762 0.000 -ATOM 36 CA SER 20 39.826 -19.719 -17.366 0.000 -ATOM 37 CB SER 20 39.079 -20.589 -17.445 0.000 +ATOM 2 CB ASN 1 5.251 0.829 0.205 0.000 +ATOM 3 CA LEU 2 5.371 -3.460 0.000 0.000 +ATOM 4 CB LEU 2 7.152 -3.352 -0.760 0.000 +ATOM 5 CA TYR 3 2.855 -4.779 2.523 0.000 +ATOM 6 CB TYR 3 2.481 -4.340 4.939 0.000 +ATOM 7 CA ILE 4 1.122 -7.017 -0.012 0.000 +ATOM 8 CB ILE 4 1.212 -6.808 -1.774 0.000 +ATOM 9 CA GLN 5 2.961 -10.112 -1.226 0.000 +ATOM 10 CB GLN 5 3.440 -10.811 0.848 0.000 +ATOM 11 CA TRP 6 1.929 -11.892 -4.421 0.000 +ATOM 12 CB TRP 6 -0.064 -11.651 -6.081 0.000 +ATOM 13 CA LEU 7 3.845 -14.863 -5.816 0.000 +ATOM 14 CB LEU 7 5.291 -15.447 -6.968 0.000 +ATOM 15 CA LYS 8 4.764 -16.149 -2.360 0.000 +ATOM 16 CB LYS 8 7.069 -15.535 -1.486 0.000 +ATOM 17 CA ASP 9 2.470 -18.087 -0.031 0.000 +ATOM 18 CB ASP 9 2.116 -19.636 -0.661 0.000 +ATOM 19 CA GLY 10 4.073 -19.892 2.903 0.000 +ATOM 20 CA GLY 11 7.672 -19.362 4.003 0.000 +ATOM 21 CA PRO 12 10.334 -17.242 2.313 0.000 +ATOM 22 CB PRO 12 10.922 -17.506 3.493 0.000 +ATOM 23 CA SER 13 11.234 -17.867 -1.326 0.000 +ATOM 24 CB SER 13 11.971 -18.734 -1.493 0.000 +ATOM 25 CA SER 14 8.898 -19.443 -3.875 0.000 +ATOM 26 CB SER 14 8.145 -18.628 -4.177 0.000 +ATOM 27 CA GLY 15 9.580 -22.508 -6.016 0.000 +ATOM 28 CA ARG 16 8.000 -24.067 -9.099 0.000 +ATOM 29 CB ARG 16 10.012 -22.169 -10.309 0.000 +ATOM 30 CA PRO 17 5.171 -26.597 -9.294 0.000 +ATOM 31 CB PRO 17 4.653 -25.553 -9.964 0.000 +ATOM 32 CA PRO 18 6.019 -30.242 -9.954 0.000 +ATOM 33 CB PRO 18 5.931 -29.874 -11.245 0.000 +ATOM 34 CA PRO 19 9.475 -29.925 -8.406 0.000 +ATOM 35 CB PRO 19 9.191 -28.629 -8.629 0.000 +ATOM 36 CA SER 20 10.280 -31.597 -5.090 0.000 +ATOM 37 CB SER 20 9.759 -31.277 -4.116 0.000 TER CONECT 1 3 2 CONECT 3 5 4